1-[6-[2-[[6-amino-5-[hydroxy(oxido)amino]-2-pyridinyl]amino]ethylamino]-2-(2,4-dichlorophenyl)-3-pyridinyl]-4-ethylpiperazin-2-one

C24H27Cl2N8O3- — CID 22143094

IUPAC1-[6-[2-[[6-amino-5-[hydroxy(oxido)amino]-2-pyridinyl]amino]ethylamino]-2-(2,4-dichlorophenyl)-3-pyridinyl]-4-ethylpiperazin-2-one
SMILESCCN1CCN(c2ccc(NCCNc3ccc(N([O-])O)c(N)n3)nc2-c2ccc(Cl)cc2Cl)C(=O)C1
InChIInChI=1S/C24H27Cl2N8O3/c1-2-32-11-12-33(22(35)14-32)18-5-7-20(30-23(18)16-4-3-15(25)13-17(16)26)28-9-10-29-21-8-6-19(34(36)37)24(27)31-21/h3-8,13,36H,2,9-12,14H2,1H3,(H,28,30)(H3,27,29,31)/q-1
InChIKeyXJVGKPXVDBONSD-UHFFFAOYSA-N
MW546.44 g/mol
LogP3.92
Rot. Bonds9

About 1-[6-[2-[[6-amino-5-[hydroxy(oxido)amino]-2-pyridinyl]amino]ethylamino]-2-(2,4-dichlorophenyl)-3-pyridinyl]-4-ethylpiperazin-2-one

1-[6-[2-[[6-amino-5-[hydroxy(oxido)amino]-2-pyridinyl]amino]ethylamino]-2-(2,4-dichlorophenyl)-3-pyridinyl]-4-ethylpiperazin-2-one (PubChem CID 22143094) has the molecular formula C24H27Cl2N8O3- and a molecular weight of 546.44 g/mol. Its IUPAC name is 1-[6-[2-[[6-amino-5-[hydroxy(oxido)amino]-2-pyridinyl]amino]ethylamino]-2-(2,4-dichlorophenyl)-3-pyridinyl]-4-ethylpiperazin-2-one.

Molecular Properties

Compound Name1-[6-[2-[[6-amino-5-[hydroxy(oxido)amino]-2-pyridinyl]amino]ethylamino]-2-(2,4-dichlorophenyl)-3-pyridinyl]-4-ethylpiperazin-2-one
PubChem CID22143094
Molecular FormulaC24H27Cl2N8O3-
Molecular Weight546.44 g/mol
Exact Mass545.16
IUPAC Name1-[6-[2-[[6-amino-5-[hydroxy(oxido)amino]-2-pyridinyl]amino]ethylamino]-2-(2,4-dichlorophenyl)-3-pyridinyl]-4-ethylpiperazin-2-one
SMILESCCN1CCN(c2ccc(NCCNc3ccc(N([O-])O)c(N)n3)nc2-c2ccc(Cl)cc2Cl)C(=O)C1
InChIInChI=1S/C24H27Cl2N8O3/c1-2-32-11-12-33(22(35)14-32)18-5-7-20(30-23(18)16-4-3-15(25)13-17(16)26)28-9-10-29-21-8-6-19(34(36)37)24(27)31-21/h3-8,13,36H,2,9-12,14H2,1H3,(H,28,30)(H3,27,29,31)/q-1
InChIKeyXJVGKPXVDBONSD-UHFFFAOYSA-N
XLogP3.92
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.44
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[6-amino-5-[hydroxy(oxido)amino]-2-pyridinyl]amino]ethylamino]-2-(2,4-dichlorophenyl)-3-pyridinyl]-4-ethylpiperazin-2-one?
The IUPAC name of 1-[6-[2-[[6-amino-5-[hydroxy(oxido)amino]-2-pyridinyl]amino]ethylamino]-2-(2,4-dichlorophenyl)-3-pyridinyl]-4-ethylpiperazin-2-one (CID 22143094) is 1-[6-[2-[[6-amino-5-[hydroxy(oxido)amino]-2-pyridinyl]amino]ethylamino]-2-(2,4-dichlorophenyl)-3-pyridinyl]-4-ethylpiperazin-2-one.
What is the SMILES notation for 1-[6-[2-[[6-amino-5-[hydroxy(oxido)amino]-2-pyridinyl]amino]ethylamino]-2-(2,4-dichlorophenyl)-3-pyridinyl]-4-ethylpiperazin-2-one?
The canonical SMILES for 1-[6-[2-[[6-amino-5-[hydroxy(oxido)amino]-2-pyridinyl]amino]ethylamino]-2-(2,4-dichlorophenyl)-3-pyridinyl]-4-ethylpiperazin-2-one is CCN1CCN(c2ccc(NCCNc3ccc(N([O-])O)c(N)n3)nc2-c2ccc(Cl)cc2Cl)C(=O)C1.
What is the InChIKey of 1-[6-[2-[[6-amino-5-[hydroxy(oxido)amino]-2-pyridinyl]amino]ethylamino]-2-(2,4-dichlorophenyl)-3-pyridinyl]-4-ethylpiperazin-2-one?
The InChIKey is XJVGKPXVDBONSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N8O3/c1-2-32-11-12-33(22(35)14-32)18-5-7-20(30-23(18)16-4-3-15(25)13-17(16)26)28-9-10-29-21-8-6-19(34(36)37)24(27)31-21/h3-8,13,36H,2,9-12,14H2,1H3,(H,28,30)(H3,27,29,31)/q-1.
What are the key properties of 1-[6-[2-[[6-amino-5-[hydroxy(oxido)amino]-2-pyridinyl]amino]ethylamino]-2-(2,4-dichlorophenyl)-3-pyridinyl]-4-ethylpiperazin-2-one?
1-[6-[2-[[6-amino-5-[hydroxy(oxido)amino]-2-pyridinyl]amino]ethylamino]-2-(2,4-dichlorophenyl)-3-pyridinyl]-4-ethylpiperazin-2-one has a molecular weight of 546.44 g/mol, XLogP of 3.92, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[[6-amino-5-[hydroxy(oxido)amino]-2-pyridinyl]amino]ethylamino]-2-(2,4-dichlorophenyl)-3-pyridinyl]-4-ethylpiperazin-2-one is sourced from PubChem (CID 22143094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).